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9u5y

Crystal structure of cytochrome P450 mutant-T288G S289Q G290E T291I of CYP161H12 from Amycolatopsis pretoriensis

Method: X-RAY DIFFRACTION D_max: 68.9 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9u5y
deposition_date	2025-03-22
last_revision	2026-03-25
title	Crystal structure of cytochrome P450 mutant-T288G S289Q G290E T291I of CYP161H12 from Amycolatopsis pretoriensis
keywords	CYP, P450, pentaclyclic triterpenoids, oxidation, cytochrome, Amycolatopsis, pretoriensis, OXIDOREDUCTASE, BIOSYNTHETIC PROTEIN; BIOSYNTHETIC PROTEIN
method	X-RAY DIFFRACTION

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Download Data

SAXS curve (.dat) P(r) distribution (.pr.out) Structure (CIF)

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2. SAXS Parameters (CRYSOL)

rg_guinier	22.44 Å
rg_electron	21.21 Å
i0	31140900.00
molecular_weight	41787.0 kDa
excluded_volume	51841 Å³
envelope_volume	61554 Å³
shell_volume	24004 Å³
envelope_diameter	70.7 Å
shell_rg	27.97 Å
envelope_rg	21.19 Å
shape_rg	21.23 Å
total_rg	21.97 Å
total_atoms	3377
n_residues	377
n_harmonics	20
q_range	— – 0.5000 Å⁻¹
n_points	101
shell_type	directional
solvent_density	0.3340 e/Å³
contrast_shell	0.0300 e/Å³
crysol_version	4.1.3

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3. P(r) Analysis (GNOM)

dmax	68.9 Å
rg_real	22.31 Å
rg_real_error	0.34 Å
i0_real	3.1140e+07
i0_real_error	4.2160e+05
rg_reciprocal	22.34 Å
i0_reciprocal	31140000.0000
total_estimate	0.9087
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	27.1 Å
skewness	0.129
kurtosis	-0.543
angular_range	— – 0.3550 Å⁻¹
current_alpha	0.0000
highest_alpha	5440000.0000
n_real_points	67
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.941; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.990; Smooth: 0.997

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	Pentalenolactone synthase
formula_weight	43579.0 kDa
mutation	T288G S289Q G290E T291I
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	3452

HHHHHHTPRLPFARANALAIAPDYEVLRSRAPISRVLTPAGDPAWLVTSYEEAKEVFRDKRFGRSHPAPEQASRISNAAIQDGPSGDFETEEAEHKRMRRMLAPAFSAPRMRALGDRIAELTDRCLDDLQAAHDANPGAPVDLTDFLAFPLPVLVICELLGVPYADREHFRGLSERIARMDGGEDAQAAMAEFKAYMLKLAEAKRADPQPDVISDLVAVQADDPTFTDDDLSRMATGLLFAGHETTSTRIAMGTLFLLSDTARRDRFAADPDGEVNQTVEEILRLTAGQEIGLLRYAHEDVEIAGTRIRRGDAVLVSSDAANRDASVFADPDEFDPGRTPNVHLAFGTGAHVCIGANLARTELRTVFPKLFRRFPGLRLAVRVNRVGGVDAVPVTW

Source

organism	Amycolatopsis pretoriensis
ncbi_taxonomy_id	218821
host_organism	Escherichia coli BL21

Entity 2 non-polymer

description	PROTOPORPHYRIN IX CONTAINING FE
formula_weight	616.5 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	75

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6. Citations (1)

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length_a	74.940 Å
length_b	74.940 Å
length_c	141.850 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 43 21 2
int_tables_number	96
crystal_system	—

resolution	2.300 Å
resolution_low	19.990 Å
r_factor	0.2094
r_work	0.2060
r_free	0.2391

fit	/app/data/saxs_computation/u5/9u5y/9u5y.fit
pddf	/app/data/pr_computation/u5/9u5y/9u5y.pr.out
profile	/app/data/saxs_computation/u5/9u5y/9u5y.dat

Crystal structure of cytochrome P450 mutant-T288G S289Q G290E T291I of CYP161H12 from Amycolatopsis pretoriensis

SAXS Profile

P(r) Distribution

1. Structure Basics

Download Data

2. SAXS Parameters (CRYSOL)

3. P(r) Analysis (GNOM)

4. Crystallography & Experiment

Unit Cell

Symmetry

Refinement

Diffraction